(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

C26H21N3O6S — CID 6289635

About (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6289635) has the molecular formula C26H21N3O6S and a molecular weight of 503.54 g/mol. Its IUPAC name is (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6289635
• Molecular Formula: C26H21N3O6S
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.12
• IUPAC Name: (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccncc4)C3c3ccc(O)c(OC)c3)sc2c1
• InChI: InChI=1S/C26H21N3O6S/c1-3-35-16-5-6-17-20(13-16)36-26(28-17)29-22(15-4-7-18(30)19(12-15)34-2)21(24(32)25(29)33)23(31)14-8-10-27-11-9-14/h4-13,22,30-31H,3H2,1-2H3/b23-21+
• InChIKey: AVYHOURDSDAZFX-XTQSDGFTSA-N
• XLogP: 4.43
• TPSA: 122.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (CID 6289635) is (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccncc4)C3c3ccc(O)c(OC)c3)sc2c1.

What is the InChIKey of (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is AVYHOURDSDAZFX-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H21N3O6S/c1-3-35-16-5-6-17-20(13-16)36-26(28-17)29-22(15-4-7-18(30)19(12-15)34-2)21(24(32)25(29)33)23(31)14-8-10-27-11-9-14/h4-13,22,30-31H,3H2,1-2H3/b23-21+.

What are the key properties of (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 503.54 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6289635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).